1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one

C26H36O3SSi — CID 11015931

IUPAC1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[S@@]1=O
InChIInChI=1S/C26H36O3SSi/c1-25(2,3)24(27)23-19-20(17-18-30(23)28)29-31(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23H,17-19H2,1-6H3/t20-,23-,30-/m0/s1
InChIKeyWVOVURFNPNQFMS-UYTHLZOGSA-N
MW456.72 g/mol
LogP4.46
Rot. Bonds5

About 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one

1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 11015931) has the molecular formula C26H36O3SSi and a molecular weight of 456.72 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one
PubChem CID11015931
Molecular FormulaC26H36O3SSi
Molecular Weight456.72 g/mol
Exact Mass456.22
IUPAC Name1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[S@@]1=O
InChIInChI=1S/C26H36O3SSi/c1-25(2,3)24(27)23-19-20(17-18-30(23)28)29-31(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23H,17-19H2,1-6H3/t20-,23-,30-/m0/s1
InChIKeyWVOVURFNPNQFMS-UYTHLZOGSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.72
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one
CID 134925558
6-[Tert-butyl(diphenyl)silyl]oxy-2,2-dimethyloctan-3-one
CID 10364271
(1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol
CID 10906623
(1R)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol
CID 11144956

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one (CID 11015931) is 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[S@@]1=O.
What is the InChIKey of 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WVOVURFNPNQFMS-UYTHLZOGSA-N. The full InChI is InChI=1S/C26H36O3SSi/c1-25(2,3)24(27)23-19-20(17-18-30(23)28)29-31(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23H,17-19H2,1-6H3/t20-,23-,30-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one?
1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 456.72 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11015931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).